tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate

C30H37N3O6S — CID 86628273

IUPACtert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCC(C)S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O
InChIInChI=1S/C30H37N3O6S/c1-19(2)40(36,37)39-26-12-10-22(27-23(26)17-31-28(27)34)25-16-21-15-20(18-32-13-7-6-8-14-32)9-11-24(21)33(25)29(35)38-30(3,4)5/h9-12,15-16,19H,6-8,13-14,17-18H2,1-5H3,(H,31,34)
InChIKeyCZRQRQSKPJFHKU-UHFFFAOYSA-N
MW567.71 g/mol
LogP5.44
Rot. Bonds6

About tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate

tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 86628273) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID86628273
Molecular FormulaC30H37N3O6S
Molecular Weight567.71 g/mol
Exact Mass567.24
IUPAC Nametert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCC(C)S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O
InChIInChI=1S/C30H37N3O6S/c1-19(2)40(36,37)39-26-12-10-22(27-23(26)17-31-28(27)34)25-16-21-15-20(18-32-13-7-6-8-14-32)9-11-24(21)33(25)29(35)38-30(3,4)5/h9-12,15-16,19H,6-8,13-14,17-18H2,1-5H3,(H,31,34)
InChIKeyCZRQRQSKPJFHKU-UHFFFAOYSA-N
XLogP5.44
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 86628273) is tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate is CC(C)S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O.
What is the InChIKey of tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is CZRQRQSKPJFHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-19(2)40(36,37)39-26-12-10-22(27-23(26)17-31-28(27)34)25-16-21-15-20(18-32-13-7-6-8-14-32)9-11-24(21)33(25)29(35)38-30(3,4)5/h9-12,15-16,19H,6-8,13-14,17-18H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 567.71 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 86628273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).